phenyl 4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carboxylate

C14H15NO3 — CID 135044600

IUPACphenyl 4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carboxylate
SMILESCCC1=C(C)CN(C(=O)Oc2ccccc2)C1=O
InChIInChI=1S/C14H15NO3/c1-3-12-10(2)9-15(13(12)16)14(17)18-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyOJQLKAKVLWZVPV-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.75
Rot. Bonds2

About phenyl 4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carboxylate

phenyl 4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 135044600) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is phenyl 4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID135044600
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namephenyl 4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carboxylate
SMILESCCC1=C(C)CN(C(=O)Oc2ccccc2)C1=O
InChIInChI=1S/C14H15NO3/c1-3-12-10(2)9-15(13(12)16)14(17)18-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyOJQLKAKVLWZVPV-UHFFFAOYSA-N
XLogP2.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of phenyl 4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carboxylate (CID 135044600) is phenyl 4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for phenyl 4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for phenyl 4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carboxylate is CCC1=C(C)CN(C(=O)Oc2ccccc2)C1=O.
What is the InChIKey of phenyl 4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is OJQLKAKVLWZVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-12-10(2)9-15(13(12)16)14(17)18-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3.
What are the key properties of phenyl 4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carboxylate?
phenyl 4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 135044600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).